| SpectraBase Spectrum ID |
5mz3rbCICzz |
| Name |
5-.beta.-Cholestan-3.alpha.-ol, butyrate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
458.412380977 u |
| Formula |
C31H54O2 |
| InChI |
InChI=1S/C31H54O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h21-28H,7-20H2,1-6H3 |
| InChIKey |
QFYCBKBNDZGFRP-UHFFFAOYSA-N |
| Molecular Weight |
458.771 g/mol |
| SMILES |
CC(C1C2(CCC3C(C2CC1)CCC1C3(CCC(C1)OC(=O)CCC)C)C)CCCC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.888401 |
